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Anisotropic surface stresses of a solid/fluid interface: Molecular dynamics calculations for the copper/methane
T Dreher1, N Pineau1, E Bourasseau2
1CEA, DAM, DIF, F-91297 Arpajon, France.
The Journal of Chemical Physics
|January 3, 2020
Summary
Molecular dynamics simulations reveal how crystal orientation affects surface stress between copper and methane. Finite size effects significantly impact surface stress symmetry, especially for asymmetric orientations.
Area of Science:
- Materials Science
- Computational Physics
- Surface Science
Background:
- Understanding the surface stress of solid-liquid interfaces is crucial for predicting material behavior.
- Copper (face-centered cubic crystal) and methane (isotropic liquid) serve as a model system.
Purpose of the Study:
- To compute the full tensorial surface stress at the copper-methane interface for {100} and {110} crystal orientations.
- To investigate the influence of finite size effects on surface stress for different crystal orientations.
Main Methods:
- Molecular dynamics simulations were employed.
- Two distinct copper crystal orientations ({100} and {110}) were analyzed.
- Finite size effects were systematically studied.
Main Results:
- The surface stress tensor symmetry directly corresponds to the bulk crystal orientation.
- A substantial difference (∼50%) in surface stress components was observed for the asymmetric {110} orientation.
- Finite size effects were found to persist longer in the {100} orientation, leading to symmetry breakdown.
Conclusions:
- Crystal orientation dictates surface stress tensor symmetry.
- Finite size effects are orientation-dependent and can artificially alter observed symmetries.
- The {110} orientation exhibits more pronounced asymmetry in surface stress compared to the {100} orientation.
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